[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate

C31H42N2O9S — CID 89175851

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate
SMILESCCC(=O)COCC(=O)Nc1ccc(SCC(=O)NC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1
InChIInChI=1S/C31H42N2O9S/c1-6-21(34)15-39-16-25(35)32-20-8-10-22(11-9-20)43-17-26(36)33-29(37)41-23-13-14-31(18-40-31)28(27(23)38-5)30(4)24(42-30)12-7-19(2)3/h7-11,23-24,27-28H,6,12-18H2,1-5H3,(H,32,35)(H,33,36,37)/t23-,24-,27-,28-,30?,31+/m1/s1
InChIKeyULAUPKDAOZQCND-DHCNUMBOSA-N
MW618.75 g/mol
LogP4.04
Rot. Bonds14

About [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate (PubChem CID 89175851) has the molecular formula C31H42N2O9S and a molecular weight of 618.75 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate
PubChem CID89175851
Molecular FormulaC31H42N2O9S
Molecular Weight618.75 g/mol
Exact Mass618.26
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate
SMILESCCC(=O)COCC(=O)Nc1ccc(SCC(=O)NC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1
InChIInChI=1S/C31H42N2O9S/c1-6-21(34)15-39-16-25(35)32-20-8-10-22(11-9-20)43-17-26(36)33-29(37)41-23-13-14-31(18-40-31)28(27(23)38-5)30(4)24(42-30)12-7-19(2)3/h7-11,23-24,27-28H,6,12-18H2,1-5H3,(H,32,35)(H,33,36,37)/t23-,24-,27-,28-,30?,31+/m1/s1
InChIKeyULAUPKDAOZQCND-DHCNUMBOSA-N
XLogP4.04
TPSA145.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate (CID 89175851) is [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate is CCC(=O)COCC(=O)Nc1ccc(SCC(=O)NC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H](C3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate?
The InChIKey is ULAUPKDAOZQCND-DHCNUMBOSA-N. The full InChI is InChI=1S/C31H42N2O9S/c1-6-21(34)15-39-16-25(35)32-20-8-10-22(11-9-20)43-17-26(36)33-29(37)41-23-13-14-31(18-40-31)28(27(23)38-5)30(4)24(42-30)12-7-19(2)3/h7-11,23-24,27-28H,6,12-18H2,1-5H3,(H,32,35)(H,33,36,37)/t23-,24-,27-,28-,30?,31+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate?
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate has a molecular weight of 618.75 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate is sourced from PubChem (CID 89175851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).